data_2100203
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  443
_journal_page_last  448
loop_
_publ_author_name
'Scheins, Stephan'
'Messerschmidt, Marc'
'Luger, Peter'
_chemical_name_common  'morphine hydrate'
_chemical_formula_moiety  'C17 H19 N O3,  H2 O'
_chemical_formula_sum  'C17 H21 N O4'
_chemical_formula_weight  303.35
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 +X,+Y,+Z
  2 1/2-X,-Y,1/2+Z
  3 -X,1/2+Y,1/2-Z
  4 1/2+X,1/2-Y,-Z
_cell_length_a  7.431(6)
_cell_length_b  13.769(9)
_cell_length_c  14.944(13)
_cell_angle_alpha  90.000
_cell_angle_beta  90.000
_cell_angle_gamma  90.000
_cell_volume  1529(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  25
_exptl_crystal_density_diffrn  1.3178
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  O1 0.61639(7) 0.89628(3) 0.26177(4) 0.00910(10)
  Uani . . 1.000 O
  O2 0.71984(7) 0.65587(4) 0.47286(3) 0.00910(10)
  Uani . . 1.000 O
  O3 0.87996(7) 0.76148(3) 0.33796(3) 0.00720(10)
  Uani . . 1.000 O
  N1 1.18029(6) 0.49795(3) 0.12824(3) 0.00710(10)
  Uani . . 1.000 N
  C1 0.69069(7) 0.71688(3) 0.07852(3) 0.00860(10)
  Uani . . 1.000 C
  C2 0.63118(7) 0.80010(3) 0.12507(3) 0.00870(10)
  Uani . . 1.000 C
  C3 0.69205(6) 0.82259(3) 0.21303(3) 0.00730(10)
  Uani . . 1.000 C
  C4 0.82078(6) 0.75969(3) 0.24963(3) 0.00650(10)
  Uani . . 1.000 C
  C5 0.95874(6) 0.66546(3) 0.35590(3) 0.00650(10)
  Uani . . 1.000 C
  C6 0.82277(6) 0.60129(3) 0.40948(3) 0.00700(10)
  Uani . . 1.000 C
  C7 0.69673(6) 0.54364(3) 0.34986(3) 0.00760(10)
  Uani . . 1.000 C
  C8 0.75891(6) 0.49860(3) 0.27558(3) 0.00740(10)
  Uani . . 1.000 C
  C9 0.98294(6) 0.49028(3) 0.14576(3) 0.00660(10)
  Uani . . 1.000 C
  C10 0.86331(7) 0.55334(3) 0.08189(3) 0.00810(10)
  Uani . . 1.000 C
  C11 0.81922(6) 0.65394(3) 0.11762(3) 0.00700(10)
  Uani . . 1.000 C
  C12 0.88716(6) 0.68091(3) 0.20146(3) 0.00620(10)
  Uani . . 1.000 C
  C13 1.00782(6) 0.62104(3) 0.26207(3) 0.00580(10)
  Uani . . 1.000 C
  C14 0.95218(6) 0.51359(3) 0.24709(3) 0.00610(10)
  Uani . . 1.000 C
  C15 1.20924(6) 0.63318(3) 0.23899(3) 0.00770(10)
  Uani . . 1.000 C
  C16 1.25082(6) 0.59768(3) 0.14308(3) 0.00840(10)
  Uani . . 1.000 C
  C17 1.23142(7) 0.46153(4) 0.03812(3) 0.01050(10)
  Uani . . 1.000 C
  O4 0.44890(8) 0.77409(4) 0.40240(4) 0.01180(10)
  Uani . . 1.000 O
  H1 0.63675 0.69882 0.01351 0.0230 Uiso . . 1.000 H
  H2 0.52516 0.84457 0.09740 0.0160 Uiso . . 1.000 H
  H5 1.07660 0.68080 0.39592 0.0140 Uiso . . 1.000 H
  H6 0.90812 0.55165 0.44603 0.0120 Uiso . . 1.000 H
  H7 0.55811 0.53646 0.37063 0.0110 Uiso . . 1.000 H
  H8 0.67029 0.45254 0.23708 0.0110 Uiso . . 1.000 H
  H9 0.95061 0.41431 0.13747 0.0150 Uiso . . 1.000 H
  H10A 0.76067 0.51950 0.07277 0.0100 Uiso . . 1.000 H
  H10B 0.91178 0.55452 0.02417 0.0150 Uiso . . 1.000 H
  H11 0.70215 0.93157 0.29832 0.0220 Uiso . . 1.000 H
  H14 1.03083 0.47030 0.28030 0.0110 Uiso . . 1.000 H
  H15A 1.28804 0.58871 0.28394 0.0110 Uiso . . 1.000 H
  H15B 1.24802 0.70863 0.24326 0.0150 Uiso . . 1.000 H
  H16A 1.39190 0.59833 0.12553 0.0190 Uiso . . 1.000 H
  H16B 1.19671 0.64491 0.09206 0.0150 Uiso . . 1.000 H
  H17A 1.16470 0.39354 0.02393 0.0140 Uiso . . 1.000 H
  H17B 1.37516 0.45018 0.03666 0.0110 Uiso . . 1.000 H
  H17C 1.19756 0.51204 -0.01462 0.0130 Uiso . . 1.000 H
  H21 0.79986 0.68554 0.51617 0.0210 Uiso . . 1.000 H
  H41 0.54084 0.73178 0.42670 0.0160 Uiso . . 1.000 H
  H42 0.49091 0.81435 0.35344 0.0110 Uiso . . 1.000 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1 0.00740(10)
  0.00740(10)
  0.0124(2) 0.00210(10)
  -0.00100(10)
  -0.00200(10)
  O2 0.00900(10)
  0.01100(10)
  0.00730(10)
  0.00010(10)
  0.00090(10)
  -0.00170(10)
  O3 0.00850(10)
  0.00600(10)
  0.00710(10)
  0.00090(10)
  -0.00100(10)
  -0.00060(10)
  N1 0.00660(10)
  0.00690(10)
  0.00790(10)
  0.00020(10)
  0.00130(10)
  -0.00010(10)
  C1 0.00990(10)
  0.00820(10)
  0.00760(10)
  0.00180(10)
  -0.00240(10)
  0.00020(10)
  C2 0.00940(10)
  0.00750(10)
  0.00920(10)
  0.00210(10)
  -0.00220(10)
  0.00060(10)
  C3 0.00680(10)
  0.00630(10)
  0.00890(10)
  0.00130(10)
  -0.00090(10)
  -0.00020(10)
  C4 0.00660(10)
  0.00580(10)
  0.00710(10)
  0.00110(10)
  -0.00090(10)
  -0.00020(10)
  C5 0.00640(10)
  0.00650(10)
  0.00650(10)
  -0.00010(10)
  -0.00080(10)
  -0.00020(10)
  C6 0.00710(10)
  0.00740(10)
  0.00650(10)
  -0.00010(10)
  -0.00010(10)
  0.00010(10)
  C7 0.00630(10)
  0.00880(10)
  0.00770(10)
  -0.00090(10)
  0.00080(10)
  -0.00080(10)
  C8 0.00620(10)
  0.00800(10)
  0.00810(10)
  -0.00180(10)
  0.00070(10)
  -0.00110(10)
  C9 0.00660(10)
  0.00590(10)
  0.00720(10)
  0.00030(10)
  0.00030(10)
  -0.00020(10)
  C10 0.00960(10)
  0.00750(10)
  0.00730(10)
  0.00160(10)
  -0.00120(10)
  -0.00120(10)
  C11 0.00800(10)
  0.00650(10)
  0.00660(10)
  0.00110(10)
  -0.00140(10)
  -0.00020(10)
  C12 0.00670(10)
  0.00550(10)
  0.00640(10)
  0.00090(10)
  -0.00090(10)
  -0.00020(10)
  C13 0.00510(10)
  0.00550(10)
  0.00680(10)
  -0.00010(10)
  -0.00030(10)
  -0.00010(10)
  C14 0.00580(10)
  0.00540(10)
  0.00700(10)
  -0.00030(10)
  0.00030(10)
  0.00000(10)
  C15 0.00590(10)
  0.00750(10)
  0.00960(10)
  -0.00060(10)
  0.00020(10)
  -0.00060(10)
  C16 0.00770(10)
  0.00770(10)
  0.00990(10)
  -0.00060(10)
  0.00220(10)
  0.00030(10)
  C17 0.0113(2) 0.0107(2) 0.0096(2) 0.00160(10)
  0.00280(10)
  -0.00090(10)
  O4 0.0096(2) 0.0143(2) 0.0116(2) 0.00100(10)
  0.00140(10)
  -0.0010(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C3 . . 1.3697(7) yes
  O2 C6 . . 1.4307(7) yes
  O3 C4 . . 1.3916(7) yes
  O3 C5 . . 1.4706(7) yes
  O1 H11 . . 0.9700 no
  O2 H21 . . 0.9700 no
  O4 H41 . . 0.9700 no
  O4 H42 . . 0.9700 no
  N1 C16 . . 1.4864(8) yes
  N1 C9 . . 1.4935(8) yes
  N1 C17 . . 1.4865(8) yes
  C1 C11 . . 1.4159(8) no
  C1 C2 . . 1.4115(8) no
  C2 C3 . . 1.4242(8) no
  C3 C4 . . 1.4016(8) no
  C4 C12 . . 1.3922(8) no
  C5 C6 . . 1.5629(8) no
  C5 C13 . . 1.5727(8) no
  C6 C7 . . 1.5170(8) no
  C7 C8 . . 1.3529(8) no
  C8 C14 . . 1.5122(8) no
  C9 C10 . . 1.5669(8) no
  C9 C14 . . 1.5647(8) no
  C10 C11 . . 1.5202(8) no
  C11 C12 . . 1.4009(8) no
  C12 C13 . . 1.5179(8) no
  C13 C15 . . 1.5451(8) no
  C13 C14 . . 1.5524(8) no
  C15 C16 . . 1.5456(8) no
  C1 H1 . . 1.0800 no
  C2 H2 . . 1.0800 no
  C5 H5 . . 1.0800 no
  C6 H6 . . 1.0800 no
  C7 H7 . . 1.0800 no
  C8 H8 . . 1.0800 no
  C9 H9 . . 1.0800 no
  C10 H10A . . 0.9000 no
  C10 H10B . . 0.9300 no
  C14 H14 . . 0.9700 no
  C15 H15B . . 1.0800 no
  C15 H15A . . 1.0800 no
  C16 H16B . . 1.0800 no
  C16 H16A . . 1.0800 no
  C17 H17C . . 1.0800 no
  C17 H17A . . 1.0800 no
  C17 H17B . . 1.0800 no